1-[1'-(3-fluoro-4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase ID: 683106
• Molecular Formular: C21H25FN4O3
• Molecular Mass: 400.4466032
• Monoisotopic Mass: 400.1910689
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)C)nc[nH]2
• InChI: InChI=1S/C21H25FN4O3/c1-14-3-4-15(11-16(14)22)20(28)25-9-6-21(7-10-25)19-17(23-13-24-19)5-8-26(21)18(27)12-29-2/h3-4,11,13H,5-10,12H2,1-2H3,(H,23,24)
• InChIKey: MXLDJWYMJPQAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3-fluoro-4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[1'-(3-fluoro-4-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• Synonyms: 1'-(3-fluoro-4-methylbenzoyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19921133
• LogD (pH = 7.4): 0.64165723
• Log P: 0.6537508
• Molar Refractivity: 106.7456 cm^3
• Polarizability: 39.927097 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.77
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3